2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide

C25H27ClN2O3S — CID 92672309

IUPAC2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C25H27ClN2O3S/c1-17-10-12-23(18(2)14-17)20(4)27-25(29)16-28(24-13-11-21(26)15-19(24)3)32(30,31)22-8-6-5-7-9-22/h5-15,20H,16H2,1-4H3,(H,27,29)/t20-/m0/s1
InChIKeySMVPQYDTEXJMIQ-FQEVSTJZSA-N
MW471.02 g/mol
LogP5.34
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide (PubChem CID 92672309) has the molecular formula C25H27ClN2O3S and a molecular weight of 471.02 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
PubChem CID92672309
Molecular FormulaC25H27ClN2O3S
Molecular Weight471.02 g/mol
Exact Mass470.14
IUPAC Name2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C25H27ClN2O3S/c1-17-10-12-23(18(2)14-17)20(4)27-25(29)16-28(24-13-11-21(26)15-19(24)3)32(30,31)22-8-6-5-7-9-22/h5-15,20H,16H2,1-4H3,(H,27,29)/t20-/m0/s1
InChIKeySMVPQYDTEXJMIQ-FQEVSTJZSA-N
XLogP5.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 30251011
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 30212055
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 53279305
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(1R)-1-phenylethyl]acetamide
CID 2271193
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 28631720
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 28578106
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186192
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43892979
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 43892934
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(5-chloro-2-methylphenyl)acetamide
CID 51343222
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 132660114
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305010

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide (CID 92672309) is 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide is Cc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide?
The InChIKey is SMVPQYDTEXJMIQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27ClN2O3S/c1-17-10-12-23(18(2)14-17)20(4)27-25(29)16-28(24-13-11-21(26)15-19(24)3)32(30,31)22-8-6-5-7-9-22/h5-15,20H,16H2,1-4H3,(H,27,29)/t20-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide has a molecular weight of 471.02 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 92672309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).